| General Information | |
|---|---|
| ZINC ID | ZINC000028334828 |
| Molecular Weight (Da) | 397 |
| SMILES | N#Cc1cc(-c2ccccc2)c(-c2ccc(Cl)cc2)nc1OCc1ccccc1 |
| Molecular Formula | C25Cl1N2O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.733 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 6.797 |
| Activity (Ki) in nM | 67.6083 |
| Polar Surface Area (PSA) | 45.91 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.074 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.04 |
| Ilogp | 4.01 |
| Xlogp3 | 6.29 |
| Wlogp | 6.37 |
| Mlogp | 4.29 |
| Silicos-it log p | 6.64 |
| Consensus log p | 5.52 |
| Esol log s | -6.55 |
| Esol solubility (mg/ml) | 0.000113 |
| Esol solubility (mol/l) | 0.00000028 |
| Esol class | Poorly sol |
| Ali log s | -7.04 |
| Ali solubility (mg/ml) | 0.000036 |
| Ali solubility (mol/l) | 9.07E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.35 |
| Silicos-it solubility (mg/ml) | 1.79E-08 |
| Silicos-it solubility (mol/l) | 4.50E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.25 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.931 |
| Logd | 4.695 |
| Logp | 6.243 |
| F (20%) | 0.897 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 102.63% |
| Vdss | 0.542 |
| Fu | 0.76% |
| Cyp1a2-inh | 0.956 |
| Cyp1a2-sub | 0.181 |
| Cyp2c19-inh | 0.857 |
| Cyp2c19-sub | 0.055 |
| Cl | 8.656 |
| T12 | 0.05 |
| H-ht | 0.818 |
| Dili | 0.955 |
| Roa | 0.154 |
| Fdamdd | 0.505 |
| Skinsen | 0.04 |
| Ec | 0.003 |
| Ei | 0.69 |
| Respiratory | 0.033 |
| Bcf | 3.506 |
| Igc50 | 5.305 |
| Lc50 | 7.277 |
| Lc50dm | 6.559 |
| Nr-ar | 0.333 |
| Nr-ar-lbd | 0.702 |
| Nr-ahr | 0.881 |
| Nr-aromatase | 0.806 |
| Nr-er | 0.571 |
| Nr-er-lbd | 0.834 |
| Nr-ppar-gamma | 0.447 |
| Sr-are | 0.878 |
| Sr-atad5 | 0.605 |
| Sr-hse | 0.547 |
| Sr-mmp | 0.913 |
| Sr-p53 | 0.942 |
| Vol | 415.815 |
| Dense | 0.953 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.385 |
| Synth | 2.063 |
| Fsp3 | 0.04 |
| Mce-18 | 20 |
| Natural product-likeness | -0.959 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |